GENERAL INFO

Title: 000248671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10BrN3O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -638.092241364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4049 3.1181 0.0558 4.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6342 -93.3544 -88.4578 -9.0225 0.3324 2.5397

JOB |

Energies

Energy Value Units
SCF Done: -638.092157706 Eh
Zero-point correction 0.181524 Eh
Thermal correction to Energy 0.194099 Eh
Thermal correction to Enthalpy 0.195043 Eh
Thermal correction to Gibbs Free Energy 0.140951 Eh
Sum of electronic and zero-point Energies -637.910634 Eh
Sum of electronic and thermal Energies -637.898059 Eh
Sum of electronic and thermal Enthalpies -637.897114 Eh
Sum of electronic and thermal Free Energies -637.951207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8458 2.5469 0.2197 4.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7534 -87.8068 -88.8782 3.9239 1.5581 -2.5861

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